1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

Basic Information

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CAS Number

744-80-9

Molecular Formula

C19H16N2O4

Molecular Weight

336.35 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

136-139°C

Boiling Point

472.83°C (rough estimate)

Density

1.3097 (rough estimate)

Refractive Index

1.5700 (estimate)

SMILES

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CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)

InChIKey

QMOWPJIFTHVQMB-UHFFFAOYSA-N

LogP

2.2531999999999996

Topological Polar Surface Area

83.55000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

576

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

NCGC00160414-01
SR-01000212063-1
A838147
1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-benzoyl-5-ethyl-5-phenyl-
1-Benzoyl-5-ethyl-5-phenylbarbituric acid
Oprea1_179037
BRN 0627140
5-24-09-00293 (Beilstein Handbook Reference)
BARBITURIC ACID, 1-BENZOYL-5-ETHYL-5-PHENYL-
Benzonalum
SCHEMBL2109448
NS00010565
BENZOBARBITAL [MART.]
QMOWPJIFTHVQMB-UHFFFAOYSA-N
Benzobarbitalum
Benzobarbital [INN]
CAS-744-80-9
YNJ78BD0AH
BENZOBARBITAL [WHO-DD]
DTXCID9026138
5-Ethyl-1-benzoyl-5-phenylbarbituric acid
1-benzoyl-5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
UNII-YNJ78BD0AH
Benzonal
1-Benzoyl-5-ethyl-5-phenyl-2,4,6-trioxohexahydropyrimidine
Benzoyluminal
CHEMBL1338506
Benzoylluminal
Benzobarbital
5-ethyl-5-phenyl-1-(phenylcarbonyl)-1,3-diazinane-2,4,6-trione

MDL Number

MFCD00806921

Customs Code

2933540000

FAQ

What are the physical and chemical properties of 1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9)?

1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9) is a crystalline solid with a high molecular weight. It has a moderate solubility in organic solvents but is sparingly soluble in water. This compound is known for its stability and low reactivity under normal conditions. Its structure makes it suitable for various applications in organic chemistry and pharmaceuticals.

How is 1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9) typically synthesized?

1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9) can be synthesized through a multi-step organic synthesis involving the reaction of benzoyl chloride with ethyl isonicotinoyl hydrazide. This process typically yields a high purity compound with good selectivity and a yield around 80%. The reaction is preferably carried out in a polar aprotic solvent under microwave-assisted conditions.

What industries use 1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9)?

1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9) is used in the pharmaceutical industry for the synthesis of certain drugs and in the polymer industry for the development of new materials with enhanced properties. It also finds applications in the formulation of sensors and semiconductors due to its unique chemical structure.

What precautions should be taken when handling 1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9)?

When handling 1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (CAS: 744-80-9), it is crucial to wear appropriate personal protective equipment (PPE) such as gloves and safety goggles. Work should be conducted in a well-ventilated area or a fume hood to minimize exposure. In the event of a spill, immediately clean up using appropriate spill kits and avoid inhaling the compound. For detailed safety information, refer to the Safety Data Sheet (SDS).